(4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C63H109N17O22 — CID 175099541

About (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175099541) has the molecular formula C63H109N17O22 and a molecular weight of 1456.66 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175099541
• Molecular Formula: C63H109N17O22
• Molecular Weight: 1456.66 g/mol
• Exact Mass: 1455.79
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCCN(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C63H109N17O22/c1-11-12-15-25-80(61(100)42(28-48(89)90)77-59(98)50(33(6)7)78-53(92)36(65)17-13-14-23-64)51(34(8)9)60(99)76-41(27-47(87)88)57(96)74-38(20-22-46(85)86)56(95)79-49(32(4)5)58(97)70-30-43(81)72-37(19-21-45(83)84)55(94)71-35(10)52(91)75-40(26-31(2)3)54(93)69-29-44(82)73-39(62(101)102)18-16-24-68-63(66)67/h31-42,49-51H,11-30,64-65H2,1-10H3,(H,69,93)(H,70,97)(H,71,94)(H,72,81)(H,73,82)(H,74,96)(H,75,91)(H,76,99)(H,77,98)(H,78,92)(H,79,95)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,101,102)(H4,66,67,68)/t35-,36-,37-,38-,39-,40-,41-,42-,49-,50-,51-/m0/s1
• InChIKey: YLJSNDJZFHEICX-RXTUGMLESA-N
• XLogP: -4.72
• TPSA: 643.35 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.66
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

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-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175099541) is (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCCCCN(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)C(C)C.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YLJSNDJZFHEICX-RXTUGMLESA-N. The full InChI is InChI=1S/C63H109N17O22/c1-11-12-15-25-80(61(100)42(28-48(89)90)77-59(98)50(33(6)7)78-53(92)36(65)17-13-14-23-64)51(34(8)9)60(99)76-41(27-47(87)88)57(96)74-38(20-22-46(85)86)56(95)79-49(32(4)5)58(97)70-30-43(81)72-37(19-21-45(83)84)55(94)71-35(10)52(91)75-40(26-31(2)3)54(93)69-29-44(82)73-39(62(101)102)18-16-24-68-63(66)67/h31-42,49-51H,11-30,64-65H2,1-10H3,(H,69,93)(H,70,97)(H,71,94)(H,72,81)(H,73,82)(H,74,96)(H,75,91)(H,76,99)(H,77,98)(H,78,92)(H,79,95)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,101,102)(H4,66,67,68)/t35-,36-,37-,38-,39-,40-,41-,42-,49-,50-,51-/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1456.66 g/mol, XLogP of -4.72, 52 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]-pentylamino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175099541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).