(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide

C57H85N21O15 — CID 25079057

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide (PubChem CID 25079057) has the molecular formula C57H85N21O15 and a molecular weight of 1304.44 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide
• PubChem CID: 25079057
• Molecular Formula: C57H85N21O15
• Molecular Weight: 1304.44 g/mol
• Exact Mass: 1303.65
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide
• SMILES: NC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C57H85N21O15/c58-33(28-79)48(86)69-26-45(83)72-37(17-19-44(60)82)51(89)77-41(29-80)53(91)76-40(24-31-25-68-34-12-5-4-11-32(31)34)52(90)74-38(14-7-21-67-57(64)65)55(93)78-22-8-15-42(78)54(92)73-36(16-18-43(59)81)49(87)70-27-46(84)71-35(13-6-20-66-56(62)63)50(88)75-39(47(61)85)23-30-9-2-1-3-10-30/h1-5,9-12,25,33,35-42,68,79-80H,6-8,13-24,26-29,58H2,(H2,59,81)(H2,60,82)(H2,61,85)(H,69,86)(H,70,87)(H,71,84)(H,72,83)(H,73,92)(H,74,90)(H,75,88)(H,76,91)(H,77,89)(H4,62,63,66)(H4,64,65,67)/t33-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: ISNCSKFMYLUXKU-IIMOKITMSA-N
• XLogP: -8.99
• TPSA: 622.55 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.44
LogP ≤ 5	-8.99
H-Bond Donors ≤ 5	20
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 (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide (CID 25079057) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide is NC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide?

The InChIKey is ISNCSKFMYLUXKU-IIMOKITMSA-N. The full InChI is InChI=1S/C57H85N21O15/c58-33(28-79)48(86)69-26-45(83)72-37(17-19-44(60)82)51(89)77-41(29-80)53(91)76-40(24-31-25-68-34-12-5-4-11-32(31)34)52(90)74-38(14-7-21-67-57(64)65)55(93)78-22-8-15-42(78)54(92)73-36(16-18-43(59)81)49(87)70-27-46(84)71-35(13-6-20-66-56(62)63)50(88)75-39(47(61)85)23-30-9-2-1-3-10-30/h1-5,9-12,25,33,35-42,68,79-80H,6-8,13-24,26-29,58H2,(H2,59,81)(H2,60,82)(H2,61,85)(H,69,86)(H,70,87)(H,71,84)(H,72,83)(H,73,92)(H,74,90)(H,75,88)(H,76,91)(H,77,89)(H4,62,63,66)(H4,64,65,67)/t33-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide has a molecular weight of 1304.44 g/mol, XLogP of -8.99, 40 rotatable bonds, 20 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide is sourced from PubChem (CID 25079057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).