(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C65H114N20O21 — CID 71312113

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 71312113) has the molecular formula C65H114N20O21 and a molecular weight of 1511.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 71312113
• Molecular Formula: C65H114N20O21
• Molecular Weight: 1511.75 g/mol
• Exact Mass: 1510.85
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
• InChI: InChI=1S/C65H114N20O21/c1-32(2)28-46(63(105)106)85-54(96)36(7)78-62(104)45(31-52(93)94)84-56(98)38(33(3)4)30-47(86)34(5)76-59(101)43(19-22-50(89)90)81-55(97)37(18-21-49(69)88)29-48(87)40(16-12-26-74-64(70)71)79-60(102)42(17-13-27-75-65(72)73)83-61(103)44(20-23-51(91)92)80-53(95)35(6)77-58(100)41(15-9-11-25-67)82-57(99)39(68)14-8-10-24-66/h32-46H,8-31,66-68H2,1-7H3,(H2,69,88)(H,76,101)(H,77,100)(H,78,104)(H,79,102)(H,80,95)(H,81,97)(H,82,99)(H,83,103)(H,84,98)(H,85,96)(H,89,90)(H,91,92)(H,93,94)(H,105,106)(H4,70,71,74)(H4,72,73,75)/t34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: COEHZSYVSXUBHI-CYZNULJVSA-N
• XLogP: -6.01
• TPSA: 724.29 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 57
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.75
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

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 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 71312113) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is COEHZSYVSXUBHI-CYZNULJVSA-N. The full InChI is InChI=1S/C65H114N20O21/c1-32(2)28-46(63(105)106)85-54(96)36(7)78-62(104)45(31-52(93)94)84-56(98)38(33(3)4)30-47(86)34(5)76-59(101)43(19-22-50(89)90)81-55(97)37(18-21-49(69)88)29-48(87)40(16-12-26-74-64(70)71)79-60(102)42(17-13-27-75-65(72)73)83-61(103)44(20-23-51(91)92)80-53(95)35(6)77-58(100)41(15-9-11-25-67)82-57(99)39(68)14-8-10-24-66/h32-46H,8-31,66-68H2,1-7H3,(H2,69,88)(H,76,101)(H,77,100)(H,78,104)(H,79,102)(H,80,95)(H,81,97)(H,82,99)(H,83,103)(H,84,98)(H,85,96)(H,89,90)(H,91,92)(H,93,94)(H,105,106)(H4,70,71,74)(H4,72,73,75)/t34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1511.75 g/mol, XLogP of -6.01, 57 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 71312113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).