(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C74H118N18O18 — CID 10176071

About (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 10176071) has the molecular formula C74H118N18O18 and a molecular weight of 1547.87 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10176071
• Molecular Formula: C74H118N18O18
• Molecular Weight: 1547.87 g/mol
• Exact Mass: 1546.89
• IUPAC Name: (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C74H118N18O18/c1-11-43(10)60(72(108)92-33-19-24-52(92)65(101)85-50(73(109)110)37-55(76)93)88-67(103)54-26-18-31-90(54)70(106)49(35-40(4)5)81-56(94)38-80-64(100)51-23-16-32-91(51)71(107)59(42(8)9)87-63(99)48(34-39(2)3)84-62(98)46(22-15-29-79-74(77)78)82-68(104)58(41(6)7)86-66(102)53-25-17-30-89(53)69(105)47(27-28-57(95)96)83-61(97)45(75)36-44-20-13-12-14-21-44/h12-14,20-21,39-43,45-54,58-60H,11,15-19,22-38,75H2,1-10H3,(H2,76,93)(H,80,100)(H,81,94)(H,82,104)(H,83,97)(H,84,98)(H,85,101)(H,86,102)(H,87,99)(H,88,103)(H,95,96)(H,109,110)(H4,77,78,79)/t43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-,60-/m0/s1
• InChIKey: HCQSHRDWROHYHT-QGILNNDESA-N
• XLogP: -2.16
• TPSA: 551.25 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.87
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 10176071) is (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HCQSHRDWROHYHT-QGILNNDESA-N. The full InChI is InChI=1S/C74H118N18O18/c1-11-43(10)60(72(108)92-33-19-24-52(92)65(101)85-50(73(109)110)37-55(76)93)88-67(103)54-26-18-31-90(54)70(106)49(35-40(4)5)81-56(94)38-80-64(100)51-23-16-32-91(51)71(107)59(42(8)9)87-63(99)48(34-39(2)3)84-62(98)46(22-15-29-79-74(77)78)82-68(104)58(41(6)7)86-66(102)53-25-17-30-89(53)69(105)47(27-28-57(95)96)83-61(97)45(75)36-44-20-13-12-14-21-44/h12-14,20-21,39-43,45-54,58-60H,11,15-19,22-38,75H2,1-10H3,(H2,76,93)(H,80,100)(H,81,94)(H,82,104)(H,83,97)(H,84,98)(H,85,101)(H,86,102)(H,87,99)(H,88,103)(H,95,96)(H,109,110)(H4,77,78,79)/t43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-,60-/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1547.87 g/mol, XLogP of -2.16, 42 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10176071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).