[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide

C78H127N11O17 — CID 164950938

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide (PubChem CID 164950938) has the molecular formula C78H127N11O17 and a molecular weight of 1490.93 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide
• PubChem CID: 164950938
• Molecular Formula: C78H127N11O17
• Molecular Weight: 1490.93 g/mol
• Exact Mass: 1489.94
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide
• SMILES: CCCC(=O)N(C)CC(=O)NC(C)C(=O)NC.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[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)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC(=O)NC)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C67H106N8O14.C11H21N3O3/c1-16-43(8)61(55(87-14)38-58(81)75-34-22-26-51(75)63(88-15)45(10)52(76)35-44(9)62(82)47-23-18-17-19-24-47)73(12)65(84)50(40(2)3)37-54(78)60(42(6)7)74(13)67(86)89-39-46-29-31-49(32-30-46)71-64(83)48(25-21-33-70-66(68)85)36-53(77)59(41(4)5)72-57(80)28-20-27-56(79)69-11;1-5-6-10(16)14(4)7-9(15)13-8(2)11(17)12-3/h17-19,23-24,29-32,40-45,48,50-51,55,59-63,82H,16,20-22,25-28,33-39H2,1-15H3,(H,69,79)(H,71,83)(H,72,80)(H3,68,70,85);8H,5-7H2,1-4H3,(H,12,17)(H,13,15)/t43-,44-,45-,48?,50-,51-,55+,59-,60-,61-,62+,63+;/m0./s1
• InChIKey: ANDPHAKEHTZQQD-WZTGERFQSA-N
• XLogP: 7.28
• TPSA: 380.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1490.93
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide (CID 164950938) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide is CCCC(=O)N(C)CC(=O)NC(C)C(=O)NC.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[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)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC(=O)NC)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide?

The InChIKey is ANDPHAKEHTZQQD-WZTGERFQSA-N. The full InChI is InChI=1S/C67H106N8O14.C11H21N3O3/c1-16-43(8)61(55(87-14)38-58(81)75-34-22-26-51(75)63(88-15)45(10)52(76)35-44(9)62(82)47-23-18-17-19-24-47)73(12)65(84)50(40(2)3)37-54(78)60(42(6)7)74(13)67(86)89-39-46-29-31-49(32-30-46)71-64(83)48(25-21-33-70-66(68)85)36-53(77)59(41(4)5)72-57(80)28-20-27-56(79)69-11;1-5-6-10(16)14(4)7-9(15)13-8(2)11(17)12-3/h17-19,23-24,29-32,40-45,48,50-51,55,59-63,82H,16,20-22,25-28,33-39H2,1-15H3,(H,69,79)(H,71,83)(H,72,80)(H3,68,70,85);8H,5-7H2,1-4H3,(H,12,17)(H,13,15)/t43-,44-,45-,48?,50-,51-,55+,59-,60-,61-,62+,63+;/m0./s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide has a molecular weight of 1490.93 g/mol, XLogP of 7.28, 45 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 164950938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).