(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C69H122N20O17 — CID 101190200

About (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101190200) has the molecular formula C69H122N20O17 and a molecular weight of 1503.86 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 101190200
• Molecular Formula: C69H122N20O17
• Molecular Weight: 1503.86 g/mol
• Exact Mass: 1502.93
• IUPAC Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
• InChI: InChI=1S/C69H122N20O17/c1-8-39(6)57(68(106)85-48(33-41-19-11-9-12-20-41)64(102)81-43(58(74)96)26-28-51(72)91)89-63(101)47(27-29-54(94)95)82-61(99)45(23-15-16-30-70)80-53(93)36-78-59(97)50(35-52(73)92)86-67(105)56(38(4)5)87-62(100)46(24-17-31-71)83-66(104)55(37(2)3)88-65(103)49(34-42-21-13-10-14-22-42)84-60(98)44(79-40(7)90)25-18-32-77-69(75)76/h37-39,41-50,55-57H,8-36,70-71H2,1-7H3,(H2,72,91)(H2,73,92)(H2,74,96)(H,78,97)(H,79,90)(H,80,93)(H,81,102)(H,82,99)(H,83,104)(H,84,98)(H,85,106)(H,86,105)(H,87,100)(H,88,103)(H,89,101)(H,94,95)(H4,75,76,77)/t39-,43-,44-,45-,46-,47-,48-,49-,50-,55-,56?,57-/m0/s1
• InChIKey: UDJNAYJCQJYBSP-QQZGGAEOSA-N
• XLogP: -3.83
• TPSA: 632.21 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 51
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.86
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	19

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)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 101190200) is (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UDJNAYJCQJYBSP-QQZGGAEOSA-N. The full InChI is InChI=1S/C69H122N20O17/c1-8-39(6)57(68(106)85-48(33-41-19-11-9-12-20-41)64(102)81-43(58(74)96)26-28-51(72)91)89-63(101)47(27-29-54(94)95)82-61(99)45(23-15-16-30-70)80-53(93)36-78-59(97)50(35-52(73)92)86-67(105)56(38(4)5)87-62(100)46(24-17-31-71)83-66(104)55(37(2)3)88-65(103)49(34-42-21-13-10-14-22-42)84-60(98)44(79-40(7)90)25-18-32-77-69(75)76/h37-39,41-50,55-57H,8-36,70-71H2,1-7H3,(H2,72,91)(H2,73,92)(H2,74,96)(H,78,97)(H,79,90)(H,80,93)(H,81,102)(H,82,99)(H,83,104)(H,84,98)(H,85,106)(H,86,105)(H,87,100)(H,88,103)(H,89,101)(H,94,95)(H4,75,76,77)/t39-,43-,44-,45-,46-,47-,48-,49-,50-,55-,56?,57-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1503.86 g/mol, XLogP of -3.83, 51 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101190200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).