(4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid

C100H151N19O17 — CID 170936688

About (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid

(4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid (PubChem CID 170936688) has the molecular formula C100H151N19O17 and a molecular weight of 1891.42 g/mol. Its IUPAC name is (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid
• PubChem CID: 170936688
• Molecular Formula: C100H151N19O17
• Molecular Weight: 1891.42 g/mol
• Exact Mass: 1890.15
• IUPAC Name: (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCn2nncc2C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](CC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)CC(C)C)[C@@H](C)O)Cc2cnc[nH]2)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)C(=O)N[C@H](CCCCN)C(N)=O
• InChI: InChI=1S/C100H151N19O17/c1-7-9-10-11-12-13-14-15-16-17-18-19-30-47-83(122)104-53-35-23-31-48-84(123)105-54-36-33-45-77(95(131)111-76(92(102)128)44-32-34-52-101)109-86(125)61-73(58-69-38-24-20-25-39-69)108-94(130)79-51-56-119-75(64-107-117-119)62-80(97(133)114-89(67(5)8-2)99(135)112-79)113-98(134)81-46-37-55-118(81)100(136)91(88(70-40-26-21-27-41-70)71-42-28-22-29-43-71)116-93(129)72(59-74-63-103-65-106-74)60-82(121)90(68(6)120)115-96(132)78(49-50-87(126)127)110-85(124)57-66(3)4/h20-22,24-29,38-43,63-68,72-73,76-81,88-91,120H,7-19,23,30-37,44-62,101H2,1-6H3,(H2,102,128)(H,103,106)(H,104,122)(H,105,123)(H,108,130)(H,109,125)(H,110,124)(H,111,131)(H,112,135)(H,113,134)(H,114,133)(H,115,132)(H,116,129)(H,126,127)/t67-,68+,72+,73-,76+,77-,78-,79-,80-,81-,89-,90?,91-/m0/s1
• InChIKey: BCTVFLQOLNTQFX-UYTQEIMNSA-N
• XLogP: 6.98
• TPSA: 543.51 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 63
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1891.42
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid (CID 170936688) is (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCn2nncc2C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](CC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)CC(C)C)[C@@H](C)O)Cc2cnc[nH]2)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)C(=O)N[C@H](CCCCN)C(N)=O.

What is the InChIKey of (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid?

The InChIKey is BCTVFLQOLNTQFX-UYTQEIMNSA-N. The full InChI is InChI=1S/C100H151N19O17/c1-7-9-10-11-12-13-14-15-16-17-18-19-30-47-83(122)104-53-35-23-31-48-84(123)105-54-36-33-45-77(95(131)111-76(92(102)128)44-32-34-52-101)109-86(125)61-73(58-69-38-24-20-25-39-69)108-94(130)79-51-56-119-75(64-107-117-119)62-80(97(133)114-89(67(5)8-2)99(135)112-79)113-98(134)81-46-37-55-118(81)100(136)91(88(70-40-26-21-27-41-70)71-42-28-22-29-43-71)116-93(129)72(59-74-63-103-65-106-74)60-82(121)90(68(6)120)115-96(132)78(49-50-87(126)127)110-85(124)57-66(3)4/h20-22,24-29,38-43,63-68,72-73,76-81,88-91,120H,7-19,23,30-37,44-62,101H2,1-6H3,(H2,102,128)(H,103,106)(H,104,122)(H,105,123)(H,108,130)(H,109,125)(H,110,124)(H,111,131)(H,112,135)(H,113,134)(H,114,133)(H,115,132)(H,116,129)(H,126,127)/t67-,68+,72+,73-,76+,77-,78-,79-,80-,81-,89-,90?,91-/m0/s1.

What are the key properties of (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid?

(4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid has a molecular weight of 1891.42 g/mol, XLogP of 6.98, 63 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 170936688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).