(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide

C105H167N17O25 — CID 158809492

About (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide (PubChem CID 158809492) has the molecular formula C105H167N17O25 and a molecular weight of 2067.58 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide
• PubChem CID: 158809492
• Molecular Formula: C105H167N17O25
• Molecular Weight: 2067.58 g/mol
• Exact Mass: 2066.23
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2/C(NC)=C(/NN)c2ccccc21)C(C)C)C(C)C
• InChI: InChI=1S/C105H167N17O25/c1-16-66(8)94(82(140-14)59-88(130)120-48-30-40-78(120)99(141-15)67(9)100(135)112-68(10)95(131)69-31-19-17-20-32-69)119(13)103(138)74(63(2)3)58-80(125)93(65(6)7)118(12)102(137)70(34-29-46-111-105(106)139)57-79(124)89(64(4)5)114-101(136)75(37-27-28-45-109-86(128)62-146-81-41-22-18-21-39-77-92(81)116-117-122(77)104-98(134)97(133)96(132)83(61-123)147-104)113-85(127)44-49-142-51-53-144-55-56-145-54-52-143-50-47-110-84(126)42-43-87(129)121-60-71-33-23-24-35-72(71)90(108-11)91(115-107)73-36-25-26-38-76(73)121/h17,19-20,23-26,31-33,35-36,38,63-68,70,74-75,78,81-83,89,93-99,104,108,115-117,123,131-134H,16,18,21-22,27-30,34,37,39-62,107H2,1-15H3,(H,109,128)(H,110,126)(H,112,135)(H,113,127)(H,114,136)(H3,106,111,139)/b91-90-/t66-,67+,68+,70+,74-,75+,78-,81?,82+,83+,89-,93-,94-,95+,96-,97-,98+,99+,104+/m0/s1
• InChIKey: RGAFKUYUDBBNQQ-GDNOEWDGSA-N
• XLogP: 3.89
• TPSA: 568.37 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 63
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide (CID 158809492) is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2/C(NC)=C(/NN)c2ccccc21)C(C)C)C(C)C.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide?

The InChIKey is RGAFKUYUDBBNQQ-GDNOEWDGSA-N. The full InChI is InChI=1S/C105H167N17O25/c1-16-66(8)94(82(140-14)59-88(130)120-48-30-40-78(120)99(141-15)67(9)100(135)112-68(10)95(131)69-31-19-17-20-32-69)119(13)103(138)74(63(2)3)58-80(125)93(65(6)7)118(12)102(137)70(34-29-46-111-105(106)139)57-79(124)89(64(4)5)114-101(136)75(37-27-28-45-109-86(128)62-146-81-41-22-18-21-39-77-92(81)116-117-122(77)104-98(134)97(133)96(132)83(61-123)147-104)113-85(127)44-49-142-51-53-144-55-56-145-54-52-143-50-47-110-84(126)42-43-87(129)121-60-71-33-23-24-35-72(71)90(108-11)91(115-107)73-36-25-26-38-76(73)121/h17,19-20,23-26,31-33,35-36,38,63-68,70,74-75,78,81-83,89,93-99,104,108,115-117,123,131-134H,16,18,21-22,27-30,34,37,39-62,107H2,1-15H3,(H,109,128)(H,110,126)(H,112,135)(H,113,127)(H,114,136)(H3,106,111,139)/b91-90-/t66-,67+,68+,70+,74-,75+,78-,81?,82+,83+,89-,93-,94-,95+,96-,97-,98+,99+,104+/m0/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide?

(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide has a molecular weight of 2067.58 g/mol, XLogP of 3.89, 63 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 158809492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).