(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C52H93N15O11 — CID 90656608

IUPAC(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)NCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C52H93N15O11/c1-7-8-19-36(64-50(77)41-23-18-29-67(41)51(78)38(62-35(6)68)21-16-27-58-52(55)56)47(74)57-26-15-11-9-10-12-24-42(69)60-33(4)45(72)61-34(5)46(73)63-37(20-13-14-25-53)48(75)59-31-43(70)66-28-17-22-40(66)49(76)65-39(44(54)71)30-32(2)3/h32-34,36-41H,7-31,53H2,1-6H3,(H2,54,71)(H,57,74)(H,59,75)(H,60,69)(H,61,72)(H,62,68)(H,63,73)(H,64,77)(H,65,76)(H4,55,56,58)/t33-,34-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKeyOGSZMOJCYQHDHJ-CMXLWBGLSA-N
MW1104.41 g/mol
LogP-1.59
Rot. Bonds37

About (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 90656608) has the molecular formula C52H93N15O11 and a molecular weight of 1104.41 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID90656608
Molecular FormulaC52H93N15O11
Molecular Weight1104.41 g/mol
Exact Mass1103.72
IUPAC Name(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)NCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C52H93N15O11/c1-7-8-19-36(64-50(77)41-23-18-29-67(41)51(78)38(62-35(6)68)21-16-27-58-52(55)56)47(74)57-26-15-11-9-10-12-24-42(69)60-33(4)45(72)61-34(5)46(73)63-37(20-13-14-25-53)48(75)59-31-43(70)66-28-17-22-40(66)49(76)65-39(44(54)71)30-32(2)3/h32-34,36-41H,7-31,53H2,1-6H3,(H2,54,71)(H,57,74)(H,59,75)(H,60,69)(H,61,72)(H,62,68)(H,63,73)(H,64,77)(H,65,76)(H4,55,56,58)/t33-,34-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKeyOGSZMOJCYQHDHJ-CMXLWBGLSA-N
XLogP-1.59
TPSA406.93 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.41
LogP ≤ 5-1.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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 (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 90656608) is (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)NCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is OGSZMOJCYQHDHJ-CMXLWBGLSA-N. The full InChI is InChI=1S/C52H93N15O11/c1-7-8-19-36(64-50(77)41-23-18-29-67(41)51(78)38(62-35(6)68)21-16-27-58-52(55)56)47(74)57-26-15-11-9-10-12-24-42(69)60-33(4)45(72)61-34(5)46(73)63-37(20-13-14-25-53)48(75)59-31-43(70)66-28-17-22-40(66)49(76)65-39(44(54)71)30-32(2)3/h32-34,36-41H,7-31,53H2,1-6H3,(H2,54,71)(H,57,74)(H,59,75)(H,60,69)(H,61,72)(H,62,68)(H,63,73)(H,64,77)(H,65,76)(H4,55,56,58)/t33-,34-,36-,37-,38-,39-,40-,41-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1104.41 g/mol, XLogP of -1.59, 37 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90656608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).