(2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 126657993) has the molecular formula C59H67N11O13 and a molecular weight of 1138.25 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID	126657993
Molecular Formula	C59H67N11O13
Molecular Weight	1138.25 g/mol
Exact Mass	1137.49
IUPAC Name	(2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILES	CC(C)[C@H](NC(=O)C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](C)C(N)=O)C(c1ccccc1)c1ccccc1
InChI	InChI=1S/C59H67N11O13/c1-30(2)46(67-55(78)48(60)61)57(80)70-26-12-18-42(70)53(76)68-47(45(32-13-6-4-7-14-32)33-15-8-5-9-16-33)54(77)69-49(62)56(79)66-41(52(75)65-31(3)50(63)73)17-10-11-25-64-51(74)34-19-22-38-37(27-34)58(81)83-59(38)39-23-20-35(71)28-43(39)82-44-29-36(72)21-24-40(44)59/h4-9,13-16,19-24,27-31,41-42,45-49,71-72H,10-12,17-18,25-26,60-62H2,1-3H3,(H2,63,73)(H,64,74)(H,65,75)(H,66,79)(H,67,78)(H,68,76)(H,69,77)/t31-,41-,42-,46-,47-,49+/m0/s1
InChIKey	KKVBZCJQNGIAKP-RGERSILCSA-N
XLogP	1.13
TPSA	392.05 Å²
H-Bond Donors	12
H-Bond Acceptors	16
Rotatable Bonds	22
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.25
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 126657993) is (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](C)C(N)=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KKVBZCJQNGIAKP-RGERSILCSA-N. The full InChI is InChI=1S/C59H67N11O13/c1-30(2)46(67-55(78)48(60)61)57(80)70-26-12-18-42(70)53(76)68-47(45(32-13-6-4-7-14-32)33-15-8-5-9-16-33)54(77)69-49(62)56(79)66-41(52(75)65-31(3)50(63)73)17-10-11-25-64-51(74)34-19-22-38-37(27-34)58(81)83-59(38)39-23-20-35(71)28-43(39)82-44-29-36(72)21-24-40(44)59/h4-9,13-16,19-24,27-31,41-42,45-49,71-72H,10-12,17-18,25-26,60-62H2,1-3H3,(H2,63,73)(H,64,74)(H,65,75)(H,66,79)(H,67,78)(H,68,76)(H,69,77)/t31-,41-,42-,46-,47-,49+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126657993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).