(4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C85H127N13O18S — CID 154959444

About (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

(4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 154959444) has the molecular formula C85H127N13O18S and a molecular weight of 1651.09 g/mol. Its IUPAC name is (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 154959444
• Molecular Formula: C85H127N13O18S
• Molecular Weight: 1651.09 g/mol
• Exact Mass: 1649.91
• IUPAC Name: (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• SMILES: CCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C(/C)c4ccccc43)C(C)C)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C85H127N13O18S/c1-13-15-22-40-115-98(81(106)75(57(7)14-2)95-78(104)68-29-20-21-39-96(68)12)69(55(3)4)51-70(116-84(110)87-11)80-93-66(54-117-80)77(103)91-63(52-85(9,10)82(107)108)50-59-30-32-62(33-31-59)90-76(102)65(27-23-37-89-83(86)109)92-79(105)74(56(5)6)94-72(100)36-41-111-43-45-113-47-48-114-46-44-112-42-38-88-71(99)34-35-73(101)97-53-61-25-17-16-24-60(61)49-58(8)64-26-18-19-28-67(64)97/h16-19,24-26,28,30-33,49,54-57,63,65,68-70,74-75H,13-15,20-23,27,29,34-48,50-53H2,1-12H3,(H,87,110)(H,88,99)(H,90,102)(H,91,103)(H,92,105)(H,94,100)(H,95,104)(H,107,108)(H3,86,89,109)/b58-49-/t57-,63-,65-,68+,69+,70+,74-,75-/m0/s1
• InChIKey: FIBNUIFDKBEONX-SXHDPKDRSA-N
• XLogP: 9.24
• TPSA: 408.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1651.09
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 154959444) is (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C(/C)c4ccccc43)C(C)C)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is FIBNUIFDKBEONX-SXHDPKDRSA-N. The full InChI is InChI=1S/C85H127N13O18S/c1-13-15-22-40-115-98(81(106)75(57(7)14-2)95-78(104)68-29-20-21-39-96(68)12)69(55(3)4)51-70(116-84(110)87-11)80-93-66(54-117-80)77(103)91-63(52-85(9,10)82(107)108)50-59-30-32-62(33-31-59)90-76(102)65(27-23-37-89-83(86)109)92-79(105)74(56(5)6)94-72(100)36-41-111-43-45-113-47-48-114-46-44-112-42-38-88-71(99)34-35-73(101)97-53-61-25-17-16-24-60(61)49-58(8)64-26-18-19-28-67(64)97/h16-19,24-26,28,30-33,49,54-57,63,65,68-70,74-75H,13-15,20-23,27,29,34-48,50-53H2,1-12H3,(H,87,110)(H,88,99)(H,90,102)(H,91,103)(H,92,105)(H,94,100)(H,95,104)(H,107,108)(H3,86,89,109)/b58-49-/t57-,63-,65-,68+,69+,70+,74-,75-/m0/s1.

What are the key properties of (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

(4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 1651.09 g/mol, XLogP of 9.24, 51 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2,2-dimethyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 154959444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).