5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C69H101N11O13 — CID 170025096

About 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 170025096) has the molecular formula C69H101N11O13 and a molecular weight of 1292.63 g/mol. Its IUPAC name is 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 170025096
• Molecular Formula: C69H101N11O13
• Molecular Weight: 1292.63 g/mol
• Exact Mass: 1291.76
• IUPAC Name: 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@]1(C)C[C@@H](C)C(=O)N[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCC(=O)O)cc1)C(C)C
• InChI: InChI=1S/C69H101N11O13/c1-13-44(6)61(55(92-12)38-57(82)80-35-21-33-69(80,9)39-45(7)62(85)73-46(8)36-47-22-15-14-16-23-47)78(10)66(89)59(42(2)3)77-65(88)60(43(4)5)79(11)68(91)93-41-48-29-31-50(32-30-48)74-63(86)53(26-20-34-71-67(70)90)76-64(87)54(75-56(81)27-19-28-58(83)84)37-49-40-72-52-25-18-17-24-51(49)52/h14-18,22-25,29-32,40,42-46,53-55,59-61,72H,13,19-21,26-28,33-39,41H2,1-12H3,(H,73,85)(H,74,86)(H,75,81)(H,76,87)(H,77,88)(H,83,84)(H3,70,71,90)/t44-,45+,46+,53-,54+,55+,59-,60-,61-,69+/m0/s1
• InChIKey: DCJDMPBNMKENMO-XSNMEIGOSA-N
• XLogP: 7.19
• TPSA: 333.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1292.63
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 170025096) is 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@]1(C)C[C@@H](C)C(=O)N[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCC(=O)O)cc1)C(C)C.

What is the InChIKey of 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DCJDMPBNMKENMO-XSNMEIGOSA-N. The full InChI is InChI=1S/C69H101N11O13/c1-13-44(6)61(55(92-12)38-57(82)80-35-21-33-69(80,9)39-45(7)62(85)73-46(8)36-47-22-15-14-16-23-47)78(10)66(89)59(42(2)3)77-65(88)60(43(4)5)79(11)68(91)93-41-48-29-31-50(32-30-48)74-63(86)53(26-20-34-71-67(70)90)76-64(87)54(75-56(81)27-19-28-58(83)84)37-49-40-72-52-25-18-17-24-51(49)52/h14-18,22-25,29-32,40,42-46,53-55,59-61,72H,13,19-21,26-28,33-39,41H2,1-12H3,(H,73,85)(H,74,86)(H,75,81)(H,76,87)(H,77,88)(H,83,84)(H3,70,71,90)/t44-,45+,46+,53-,54+,55+,59-,60-,61-,69+/m0/s1.

What are the key properties of 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1292.63 g/mol, XLogP of 7.19, 36 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methyl-2-[(2R)-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170025096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).