(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid

(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid (PubChem CID 160970268) has the molecular formula C54H91N13O10 and a molecular weight of 1082.40 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid.

Molecular Properties

Compound Name	(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid
PubChem CID	160970268
Molecular Formula	C54H91N13O10
Molecular Weight	1082.40 g/mol
Exact Mass	1081.70
IUPAC Name	(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid
SMILES	CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1CN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)(C)C
InChI	InChI=1S/C54H91N13O10/c1-33(2)28-42(62-32-37-14-12-26-66(37)48(73)41(63-34(3)68)15-8-9-23-55)49(74)67-27-13-18-44(67)50(75)65(7)43(17-11-25-61-53(58)59)46(71)31-39(54(4,5)6)47(72)64-40(16-10-24-60-52(56)57)45(70)30-36(51(76)77)29-35-19-21-38(69)22-20-35/h19-22,33,36-37,39-44,62,69H,8-18,23-32,55H2,1-7H3,(H,63,68)(H,64,72)(H,76,77)(H4,56,57,60)(H4,58,59,61)/t36-,37+,39-,40+,41+,42+,43+,44+/m1/s1
InChIKey	NLUWDQPJHBDOOB-LCCNJBODSA-N
XLogP	1.26
TPSA	377.65 Å²
H-Bond Donors	10
H-Bond Acceptors	13
Rotatable Bonds	33
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.40
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid?

The IUPAC name of (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid (CID 160970268) is (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid is CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1CN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)(C)C.

What is the InChIKey of (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid?

The InChIKey is NLUWDQPJHBDOOB-LCCNJBODSA-N. The full InChI is InChI=1S/C54H91N13O10/c1-33(2)28-42(62-32-37-14-12-26-66(37)48(73)41(63-34(3)68)15-8-9-23-55)49(74)67-27-13-18-44(67)50(75)65(7)43(17-11-25-61-53(58)59)46(71)31-39(54(4,5)6)47(72)64-40(16-10-24-60-52(56)57)45(70)30-36(51(76)77)29-35-19-21-38(69)22-20-35/h19-22,33,36-37,39-44,62,69H,8-18,23-32,55H2,1-7H3,(H,63,68)(H,64,72)(H,76,77)(H4,56,57,60)(H4,58,59,61)/t36-,37+,39-,40+,41+,42+,43+,44+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid?

Where does this data come from?

All data for (2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid is sourced from PubChem (CID 160970268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).