(2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C61H87N19O13 — CID 162664786

About (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162664786) has the molecular formula C61H87N19O13 and a molecular weight of 1294.49 g/mol. Its IUPAC name is (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162664786
• Molecular Formula: C61H87N19O13
• Molecular Weight: 1294.49 g/mol
• Exact Mass: 1293.67
• IUPAC Name: (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C/C=C\C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C61H87N19O13/c1-33(70-55(89)46(32-81)72-35(3)82)50(84)74-42(22-12-26-68-61(65)66)52(86)77-44(30-37-31-69-39-18-8-7-17-38(37)39)54(88)75-41-19-9-10-20-43(58(92)79-27-14-24-48(79)57(91)73-40(49(62)83)21-11-25-67-60(63)64)76-51(85)34(2)71-56(90)47-23-13-28-80(47)59(93)45(78-53(41)87)29-36-15-5-4-6-16-36/h4-10,15-18,31,33-34,40-48,69,81H,11-14,19-30,32H2,1-3H3,(H2,62,83)(H,70,89)(H,71,90)(H,72,82)(H,73,91)(H,74,84)(H,75,88)(H,76,85)(H,77,86)(H,78,87)(H4,63,64,67)(H4,65,66,68)/b10-9-/t33-,34-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: MZXQOJPMACYONE-FGGIHFFFSA-N
• XLogP: -4.71
• TPSA: 510.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.49
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 162664786) is (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C/C=C\C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MZXQOJPMACYONE-FGGIHFFFSA-N. The full InChI is InChI=1S/C61H87N19O13/c1-33(70-55(89)46(32-81)72-35(3)82)50(84)74-42(22-12-26-68-61(65)66)52(86)77-44(30-37-31-69-39-18-8-7-17-38(37)39)54(88)75-41-19-9-10-20-43(58(92)79-27-14-24-48(79)57(91)73-40(49(62)83)21-11-25-67-60(63)64)76-51(85)34(2)71-56(90)47-23-13-28-80(47)59(93)45(78-53(41)87)29-36-15-5-4-6-16-36/h4-10,15-18,31,33-34,40-48,69,81H,11-14,19-30,32H2,1-3H3,(H2,62,83)(H,70,89)(H,71,90)(H,72,82)(H,73,91)(H,74,84)(H,75,88)(H,76,85)(H,77,86)(H,78,87)(H4,63,64,67)(H4,65,66,68)/b10-9-/t33-,34-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1294.49 g/mol, XLogP of -4.71, 26 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3S,6S,8Z,11S,14S,17S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-benzyl-14-methyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162664786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).