(2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

C60H91N19O12S — CID 16664569

About (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 16664569) has the molecular formula C60H91N19O12S and a molecular weight of 1302.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 16664569
• Molecular Formula: C60H91N19O12S
• Molecular Weight: 1302.58 g/mol
• Exact Mass: 1301.68
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C60H91N19O12S/c1-34(2)29-45(77-92(90,91)48-24-11-16-38-39(48)17-10-22-46(38)78(4)5)58(89)79-28-14-23-47(79)56(87)75-42(19-8-9-25-61)54(85)76-51(35(3)80)57(88)71-32-49(81)70-33-50(82)72-44(30-36-31-69-40-18-7-6-15-37(36)40)55(86)74-43(21-13-27-68-60(65)66)53(84)73-41(52(62)83)20-12-26-67-59(63)64/h6-7,10-11,15-18,22,24,31,34-35,41-45,47,51,69,77,80H,8-9,12-14,19-21,23,25-30,32-33,61H2,1-5H3,(H2,62,83)(H,70,81)(H,71,88)(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,85)(H4,63,64,67)(H4,65,66,68)/t35-,41+,42+,43+,44+,45+,47+,51+/m1/s1
• InChIKey: BQXXOCRALBFBHR-VJMQRJEISA-N
• XLogP: -2.93
• TPSA: 507.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.58
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	16
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 (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 16664569) is (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is BQXXOCRALBFBHR-VJMQRJEISA-N. The full InChI is InChI=1S/C60H91N19O12S/c1-34(2)29-45(77-92(90,91)48-24-11-16-38-39(48)17-10-22-46(38)78(4)5)58(89)79-28-14-23-47(79)56(87)75-42(19-8-9-25-61)54(85)76-51(35(3)80)57(88)71-32-49(81)70-33-50(82)72-44(30-36-31-69-40-18-7-6-15-37(36)40)55(86)74-43(21-13-27-68-60(65)66)53(84)73-41(52(62)83)20-12-26-67-59(63)64/h6-7,10-11,15-18,22,24,31,34-35,41-45,47,51,69,77,80H,8-9,12-14,19-21,23,25-30,32-33,61H2,1-5H3,(H2,62,83)(H,70,81)(H,71,88)(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,85)(H4,63,64,67)(H4,65,66,68)/t35-,41+,42+,43+,44+,45+,47+,51+/m1/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1302.58 g/mol, XLogP of -2.93, 37 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16664569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).