(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C44H77N15O14 — CID 175971540

About (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 175971540) has the molecular formula C44H77N15O14 and a molecular weight of 1040.19 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175971540
• Molecular Formula: C44H77N15O14
• Molecular Weight: 1040.19 g/mol
• Exact Mass: 1039.58
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C44H77N15O14/c1-24(43(72)73)52-40(69)31-12-7-21-58(31)42(71)32-13-8-22-59(32)41(70)29(10-3-5-19-46)56-39(68)30(23-60)57-38(67)28(15-17-34(62)63)55-36(65)26(9-2-4-18-45)54-37(66)27(11-6-20-51-44(49)50)53-35(64)25(47)14-16-33(48)61/h24-32,60H,2-23,45-47H2,1H3,(H2,48,61)(H,52,69)(H,53,64)(H,54,66)(H,55,65)(H,56,68)(H,57,67)(H,62,63)(H,72,73)(H4,49,50,51)/t24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: POMYXRJGRJSXFQ-MQAKNACASA-N
• XLogP: -6.26
• TPSA: 495.60 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.19
LogP ≤ 5	-6.26
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 175971540) is (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is POMYXRJGRJSXFQ-MQAKNACASA-N. The full InChI is InChI=1S/C44H77N15O14/c1-24(43(72)73)52-40(69)31-12-7-21-58(31)42(71)32-13-8-22-59(32)41(70)29(10-3-5-19-46)56-39(68)30(23-60)57-38(67)28(15-17-34(62)63)55-36(65)26(9-2-4-18-45)54-37(66)27(11-6-20-51-44(49)50)53-35(64)25(47)14-16-33(48)61/h24-32,60H,2-23,45-47H2,1H3,(H2,48,61)(H,52,69)(H,53,64)(H,54,66)(H,55,65)(H,56,68)(H,57,67)(H,62,63)(H,72,73)(H4,49,50,51)/t24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1040.19 g/mol, XLogP of -6.26, 34 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175971540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).